cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate

C13H17NO4S — CID 99999029

IUPACcis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CN)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO4S/c1-2-18-12(15)13(9-14)8-11(13)19(16,17)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3/t11-,13-/m1/s1
InChIKeyKOLDXKXKLBOTEC-DGCLKSJQSA-N
MW283.35 g/mol
LogP0.74
Rot. Bonds5

About cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate

cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate (PubChem CID 99999029) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
PubChem CID99999029
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namecis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CN)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO4S/c1-2-18-12(15)13(9-14)8-11(13)19(16,17)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3/t11-,13-/m1/s1
InChIKeyKOLDXKXKLBOTEC-DGCLKSJQSA-N
XLogP0.74
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
[1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]methanol
CID 102568969
diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate
CID 102569031
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692
ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569033
triethyl (3R,4R,5S)-3,4-bis(benzenesulfonyl)pyrrolidine-2,2,5-tricarboxylate
CID 71518455
cis-(1S,2R)-1-amino-2-(benzenesulfonyl)cyclopropane-1-carboxylic acid
CID 99999201
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate
CID 99999101
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate (CID 99999029) is cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(CN)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate?
The InChIKey is KOLDXKXKLBOTEC-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-18-12(15)13(9-14)8-11(13)19(16,17)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3/t11-,13-/m1/s1.
What are the key properties of cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 99999029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).